[CP2K-user] [CP2K:20989] Re: METADYNAMICS run to move atoms apart

[Marcella Iannuzzi]

Hi ....

In metadynamics one does not set target values for CVs.
In case you want to run constraint dynamics from A to B, please use the 
constraint section and set target, target growth, and target limit.

Regards
Marcella

On Thursday, December 19, 2024 at 10:35:50 AM UTC+1 val... at umich.edu wrote:

> Hi,
>
> I am setting up a metadynamics simulation to move a Hydrogen away from a 
> specific Oxygen. I am planning on setting up a distance based collective 
> variable. The DISTANCE function under COLVAR does not give a final value to 
> move towards. How do I do this?
>
> &MOTION
> &MD
>         @INCLUDE            ${intg_file}
>
>          STEPS              1000
>          TIMESTEP           0.5
>          TEMPERATURE        300
>
> &END MD
> &FREE_ENERGY
> &METADYN
>       DO_HILLS .TRUE. ! unbiased MTD run
>       NT_HILLS 60 ! 
>       WW 0.5E-3 ! height of the gaussian to spawn - default = 0.1 hartree
>
>  
>
>       &METAVAR ! for each COLVAR, a METAVAR section has to be set
>         COLVAR 1
>         SCALE  1 ! change only when do_hills true
> &END METAVAR
> &PRINT
> &COLVAR
>            COMMON_ITERATION_LEVELS 3
> &EACH
>              MD 1
> &END EACH
> &END COLVAR
>
>  
>
>         &HILLS
>            COMMON_ITERATION_LEVELS 3
> &EACH
>              MD 1
> &END EACH
> &END HILLS
> &END PRINT
> &END METADYN
> &END FREE_ENERGY
> &PRINT
>         @INCLUDE            ${mdio_file}
> &END
> &END MOTION
>
>  
>
>  
>
> &FORCE_EVAL
>    METHOD QS
>    STRESS_TENSOR ANALYTICAL
>    @INCLUDE                 ${qmps_file}
>
> &SUBSYS
>       @INCLUDE              ${qmbs_file}
> &CELL
>          @INCLUDE           ${cell_file}
>          CELL_FILE_FORMAT   cp2k
>          PERIODIC XYZ
> &END
>
> &TOPOLOGY
>         COORD_FILE_NAME     ${crds_file}
>         COORD_FILE_FORMAT   xyz
> &END TOPOLOGY
>
>  
>
>       &COLVAR
> &DISTANCE
>           ATOMS 0 15 ! Select the middle O and H to pull
>           AXIS XYZ 
> &END DISTANCE
> &END COLVAR
> &END SUBSYS
>
>  
>
> &END FORCE_EVAL
> has context menu
>

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